Exhaustive docking of molecular fragments with electrostatic solvation

A new method is presented for docking molecular fragments to a rigid protein with evaluation of the binding energy. Polar fragments are docked with at least one hydrogen bond with the protein while apolar fragments are positioned in the hydrophobic pockets. The electrostatic contribution to the bind...

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Veröffentlicht in:	Proteins, structure, function, and bioinformatics structure, function, and bioinformatics, 1999-10, Vol.37 (1), p.88-105
Hauptverfasser:	Majeux, Nicolas, Scarsi, Marco, Apostolakis, Joannis, Ehrhardt, Claus, Caflisch, Amedeo
Format:	Artikel
Sprache:	eng
Schlagworte:	AIDS/HIV combinatorial ligand design Computer Simulation docking Drug Design electrostatic solvation HIV Protease - chemistry HIV Protease Inhibitors - pharmacology Humans Hydrogen Bonding Ligands Models, Molecular Poisson Distribution Protein Binding SEED Solvents - chemistry Static Electricity thrombin Thrombin - chemistry
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